(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C32H50O — CID 171428770

IUPAC(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCc1cccc(C)c1CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O/c1-21-8-7-9-22(2)25(21)11-10-23(3)27-12-13-28-26-15-17-30(4)20-24(33)14-19-32(30,6)29(26)16-18-31(27,28)5/h7-9,23-24,26-29,33H,10-20H2,1-6H3/t23-,24+,26+,27-,28+,29+,30+,31-,32-/m1/s1
InChIKeyNEEJKIUSVTWTGA-WCJWJTBYSA-N
MW450.75 g/mol
LogP8.28
Rot. Bonds4

About (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 171428770) has the molecular formula C32H50O and a molecular weight of 450.75 g/mol. Its IUPAC name is (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID171428770
Molecular FormulaC32H50O
Molecular Weight450.75 g/mol
Exact Mass450.39
IUPAC Name(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCc1cccc(C)c1CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O/c1-21-8-7-9-22(2)25(21)11-10-23(3)27-12-13-28-26-15-17-30(4)20-24(33)14-19-32(30,6)29(26)16-18-31(27,28)5/h7-9,23-24,26-29,33H,10-20H2,1-6H3/t23-,24+,26+,27-,28+,29+,30+,31-,32-/m1/s1
InChIKeyNEEJKIUSVTWTGA-WCJWJTBYSA-N
XLogP8.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139376751
(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90817460
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5R,10R,13R)-17-[(2R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022331
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23428176
(3S,5R,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022384
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[4-(3-methyl-2-pyridinyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170306251
(4R)-4-[(5S,10R,13R)-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 143398918

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 171428770) is (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is Cc1cccc(C)c1CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is NEEJKIUSVTWTGA-WCJWJTBYSA-N. The full InChI is InChI=1S/C32H50O/c1-21-8-7-9-22(2)25(21)11-10-23(3)27-12-13-28-26-15-17-30(4)20-24(33)14-19-32(30,6)29(26)16-18-31(27,28)5/h7-9,23-24,26-29,33H,10-20H2,1-6H3/t23-,24+,26+,27-,28+,29+,30+,31-,32-/m1/s1.
What are the key properties of (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 450.75 g/mol, XLogP of 8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 171428770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).